5M3Z

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2RFV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	MGL 20mg/ml, PEG MME 2000 37.5%, 50 ml TrisHCl, 25mM DTT, 0.2 mM PLP

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.31

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2016-06-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.95372	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.45	50	99.1	0.054	0.999	14.9	4.4		78132

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.45	1.47	95.1		0.8	0.569		4.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2RFV	1.45	88.56	74318	3806	98.91	0.13033	0.12832	0.16934	RANDOM	26.214

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.21			0.71		-0.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.801
r_sphericity_free	29.771
r_sphericity_bonded	20.356
r_dihedral_angle_4_deg	16.755
r_dihedral_angle_3_deg	13.3
r_scangle_other	6.997
r_long_range_B_refined	6.451
r_long_range_B_other	6.375
r_dihedral_angle_1_deg	6.327
r_rigid_bond_restr	6.045

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.801
r_sphericity_free	29.771
r_sphericity_bonded	20.356
r_dihedral_angle_4_deg	16.755
r_dihedral_angle_3_deg	13.3
r_scangle_other	6.997
r_long_range_B_refined	6.451
r_long_range_B_other	6.375
r_dihedral_angle_1_deg	6.327
r_rigid_bond_restr	6.045
r_scbond_it	5.78
r_scbond_other	5.779
r_mcangle_other	4.97
r_mcangle_it	4.966
r_mcbond_it	4.298
r_mcbond_other	4.248
r_angle_refined_deg	1.833
r_angle_other_deg	1.255
r_chiral_restr	0.13
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_bond_other_d	0.004
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it